Theobromine

CAS Registry Number®

83-67-0
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CAS Name

Theobromine

Molecular Formula

C7H8N4O2

Molecular Mass

180.16

Cite this Page

Theobromine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=83-67-0 (retrieved 2024-05-28) (CAS RN: 83-67-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    357 °C

Source(s)

  • (1) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)

Other Names and Identifiers

InChI

InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)

InChIKey

InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N

SMILES

CN1C2=C(C(=O)NC1=O)N(C)C=N2

Canonical SMILES

O=C1NC(=O)N(C=2N=CN(C12)C)C

Other Names for this Substance

  • 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-
  • Theobromine
  • 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione
  • 3,7-Dimethylxanthine
  • SC 15090

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